1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene

C18H18F2OS — CID 162623267

IUPAC1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene
SMILESCOc1ccc(S/C(=C\CCc2ccccc2)C(F)F)cc1
InChIInChI=1S/C18H18F2OS/c1-21-15-10-12-16(13-11-15)22-17(18(19)20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-13,18H,5,8H2,1H3/b17-9-
InChIKeyAKUUIFOQDBKZFW-MFOYZWKCSA-N
MW320.40 g/mol
LogP5.57
Rot. Bonds7

About 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene

1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene (PubChem CID 162623267) has the molecular formula C18H18F2OS and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene
PubChem CID162623267
Molecular FormulaC18H18F2OS
Molecular Weight320.40 g/mol
Exact Mass320.10
IUPAC Name1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene
SMILESCOc1ccc(S/C(=C\CCc2ccccc2)C(F)F)cc1
InChIInChI=1S/C18H18F2OS/c1-21-15-10-12-16(13-11-15)22-17(18(19)20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-13,18H,5,8H2,1H3/b17-9-
InChIKeyAKUUIFOQDBKZFW-MFOYZWKCSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene?
The IUPAC name of 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene (CID 162623267) is 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene.
What is the SMILES notation for 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene?
The canonical SMILES for 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene is COc1ccc(S/C(=C\CCc2ccccc2)C(F)F)cc1.
What is the InChIKey of 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene?
The InChIKey is AKUUIFOQDBKZFW-MFOYZWKCSA-N. The full InChI is InChI=1S/C18H18F2OS/c1-21-15-10-12-16(13-11-15)22-17(18(19)20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-13,18H,5,8H2,1H3/b17-9-.
What are the key properties of 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene?
1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene has a molecular weight of 320.40 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,1-difluoro-5-phenylpent-2-en-2-yl]sulfanyl-4-methoxybenzene is sourced from PubChem (CID 162623267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).